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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:49:06 UTC

Update Date

2021-09-26 22:50:41 UTC

HMDB ID

HMDB0243567

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2-Chlorophenyl)diphenylmethane

Description

(2-Chlorophenyl)diphenylmethane belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety. Based on a literature review a significant number of articles have been published on (2-Chlorophenyl)diphenylmethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2-chlorophenyl)diphenylmethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2-Chlorophenyl)diphenylmethane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0243567
     RDKit          3D
(2-Chlorophenyl)diphenylmethane
 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.7089    0.9010   -1.8952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -0.6071   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -1.5460   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -2.7252   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -2.9563    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -2.0087    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.8472   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    0.1735   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    1.3605    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    2.6287   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    3.7699    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    3.6707    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    2.4441    2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    1.3225    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -0.2977   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069   -1.0332   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -1.5282   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -1.3250   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.6007    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.1039    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -1.3530   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -3.4572   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -3.9047    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -2.2192    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.4820   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    2.7167   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    4.7307   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    4.5817    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    2.3885    3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.3628    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -1.2304   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -2.1002   -2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -1.7322   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -0.4214    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    0.4642    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7  2  1  0
 14  9  1  0
 20 15  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END


  Mrv1652309102122492D          

 20 22  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243567

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC=C1C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15Cl/c20-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H

> <INCHI_KEY>
IWUWHGXBCVDMST-UHFFFAOYSA-N

> <FORMULA>
C19H15Cl

> <MOLECULAR_WEIGHT>
278.78

> <EXACT_MASS>
278.0862282

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.450139898831225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-2-(diphenylmethyl)benzene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
6.089907588333334

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
85.24360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-2-(diphenylmethyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0243567
     RDKit          3D
(2-Chlorophenyl)diphenylmethane
 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.7089    0.9010   -1.8952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -0.6071   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -1.5460   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -2.7252   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -2.9563    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -2.0087    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.8472   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    0.1735   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    1.3605    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    2.6287   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    3.7699    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    3.6707    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    2.4441    2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    1.3225    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -0.2977   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069   -1.0332   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -1.5282   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -1.3250   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.6007    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.1039    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -1.3530   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -3.4572   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -3.9047    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -2.2192    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.4820   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    2.7167   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    4.7307   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    4.5817    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    2.3885    3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.3628    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -1.2304   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -2.1002   -2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -1.7322   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -0.4214    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    0.4642    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7  2  1  0
 14  9  1  0
 20 15  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    7   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0243567
HETATM    1 CL1  UNL     1      -2.709   0.901  -1.895  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -2.334  -0.607  -1.044  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.334  -1.546  -0.914  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.036  -2.725  -0.246  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.780  -2.956   0.274  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.790  -2.009   0.136  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.091  -0.847  -0.525  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.029   0.174  -0.674  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.297   1.360   0.133  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.313   2.629  -0.443  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.578   3.770   0.266  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.843   3.671   1.611  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.840   2.444   2.226  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.570   1.322   1.484  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.332  -0.298  -0.457  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.907  -1.033  -1.493  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.176  -1.528  -1.419  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.963  -1.325  -0.306  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.419  -0.601   0.733  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.121  -0.104   0.637  1.00  0.00           C  
HETATM   21  H1  UNL     1      -4.330  -1.353  -1.329  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.824  -3.457  -0.147  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.587  -3.905   0.797  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.194  -2.219   0.556  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.089   0.482  -1.765  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.102   2.717  -1.522  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.576   4.731  -0.244  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.056   4.582   2.182  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.048   2.389   3.274  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.577   0.363   1.969  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.347  -1.230  -2.396  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.571  -2.100  -2.271  1.00  0.00           H  
HETATM   33  H13 UNL     1       4.967  -1.732  -0.278  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.018  -0.421   1.632  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.719   0.464   1.460  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4   21
CONECT    4    5    5   22
CONECT    5    6   23
CONECT    6    7    7   24
CONECT    7    8
CONECT    8    9   15   25
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
CONECT   15   16   16   20
CONECT   16   17   31
CONECT   17   18   18   32
CONECT   18   19   33
CONECT   19   20   20   34
CONECT   20   35
END

HMDB0243567
     RDKit          3D
(2-Chlorophenyl)diphenylmethane
 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.7089    0.9010   -1.8952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -0.6071   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -1.5460   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -2.7252   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -2.9563    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -2.0087    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.8472   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    0.1735   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    1.3605    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    2.6287   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    3.7699    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    3.6707    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    2.4441    2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    1.3225    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -0.2977   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069   -1.0332   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -1.5282   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -1.3250   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.6007    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.1039    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -1.3530   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -3.4572   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -3.9047    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -2.2192    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.4820   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    2.7167   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    4.7307   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    4.5817    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    2.3885    3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.3628    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -1.2304   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -2.1002   -2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -1.7322   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -0.4214    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    0.4642    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7  2  1  0
 14  9  1  0
 20 15  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₅Cl

Average Molecular Weight

278.78

Monoisotopic Molecular Weight

278.0862282

IUPAC Name

1-chloro-2-(diphenylmethyl)benzene

Traditional Name

1-chloro-2-(diphenylmethyl)benzene

CAS Registry Number

Not Available

SMILES

ClC1=CC=CC=C1C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H15Cl/c20-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H

InChI Key

IWUWHGXBCVDMST-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Triphenyl compounds

Sub Class

Not Available

Direct Parent

Triphenyl compounds

Alternative Parents

Substituents

Triphenyl compound
Halobenzene
Chlorobenzene
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.11	ALOGPS
logP	6.09	ChemAxon
logS	-7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.24 m³·mol⁻¹	ChemAxon
Polarizability	30.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	167.252	30932474
DeepCCS	[M-H]-	164.894	30932474
DeepCCS	[M-2H]-	197.82	30932474
DeepCCS	[M+Na]+	173.345	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2-Chlorophenyl)diphenylmethane	ClC1=CC=CC=C1C(C1=CC=CC=C1)C1=CC=CC=C1	3320.1	Standard polar	33892256
(2-Chlorophenyl)diphenylmethane	ClC1=CC=CC=C1C(C1=CC=CC=C1)C1=CC=CC=C1	2242.7	Standard non polar	33892256
(2-Chlorophenyl)diphenylmethane	ClC1=CC=CC=C1C(C1=CC=CC=C1)C1=CC=CC=C1	2162.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2-Chlorophenyl)diphenylmethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-1590000000-af082375aa8821b1ee1a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2-Chlorophenyl)diphenylmethane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Chlorophenyl)diphenylmethane 10V, Positive-QTOF	splash10-004i-0090000000-7045875378d309d47d11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Chlorophenyl)diphenylmethane 20V, Positive-QTOF	splash10-004i-0190000000-c35284182e29293b9172	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Chlorophenyl)diphenylmethane 40V, Positive-QTOF	splash10-014i-0960000000-fc8e298cec6267f3b6b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Chlorophenyl)diphenylmethane 10V, Negative-QTOF	splash10-004i-0090000000-796c085b8a0cefb69ff8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Chlorophenyl)diphenylmethane 20V, Negative-QTOF	splash10-004i-0090000000-796c085b8a0cefb69ff8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Chlorophenyl)diphenylmethane 40V, Negative-QTOF	splash10-01t9-3190000000-64fb6d1719247ee111e3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10713479

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14347913

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2-Chlorophenyl)diphenylmethane (HMDB0243567)

MOL for HMDB0243567 ((2-Chlorophenyl)diphenylmethane)

3D MOL for HMDB0243567 ((2-Chlorophenyl)diphenylmethane)

3D SDF for HMDB0243567 ((2-Chlorophenyl)diphenylmethane)

3D-SDF for HMDB0243567 ((2-Chlorophenyl)diphenylmethane)

PDB for HMDB0243567 ((2-Chlorophenyl)diphenylmethane)

3D PDB for HMDB0243567 ((2-Chlorophenyl)diphenylmethane)

SMILES for HMDB0243567 ((2-Chlorophenyl)diphenylmethane)

INCHI for HMDB0243567 ((2-Chlorophenyl)diphenylmethane)

Structure for HMDB0243567 ((2-Chlorophenyl)diphenylmethane)

3D Structure for HMDB0243567 ((2-Chlorophenyl)diphenylmethane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra